diniconazole_Z_CONF19_octanol

Title:	diniconazole_Z_CONF19_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209770
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C15H17Cl2N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
diniconazole_Z_CONF19_octanol
Cl	-1.260365	2.761656	0.533313
Cl	-5.391746	-0.621928	0.109839
O	3.479963	-0.606323	-1.642399
N	1.286076	-1.278608	0.017055
N	0.622842	-1.352739	1.180291
N	1.355062	-3.377514	0.567542
C	3.604245	0.976011	0.252672
C	2.817179	0.441813	-0.975474
C	2.826342	2.133201	0.877343
C	4.950769	1.509736	-0.250689
C	3.867165	-0.094225	1.311478
C	1.423510	-0.042017	-0.664155
C	0.350373	0.695072	-0.941870
C	-1.048484	0.348460	-0.665984
C	1.715371	-2.501030	-0.335568
C	-1.891752	1.247187	-0.015743
C	-1.601274	-0.862917	-1.077776
C	0.695487	-2.623463	1.472317
C	-3.225059	0.965084	0.231604
C	-2.928975	-1.174469	-0.845628
C	-3.729868	-0.253470	-0.189006
H	2.688885	1.300556	-1.649895
H	3.401746	2.575889	1.692872
H	2.623820	2.927104	0.153988
H	1.869717	1.811451	1.291436
H	5.478956	2.019274	0.557444
H	4.828510	2.229368	-1.064420
H	5.618599	0.716944	-0.597600
H	2.960438	-0.397743	1.834966
H	4.549168	0.298655	2.069448
H	4.335123	-0.986004	0.891057
H	0.530217	1.661328	-1.399587
H	4.354020	-0.304041	-1.910906
H	2.258346	-2.700507	-1.243952
H	-0.985806	-1.575934	-1.610172
H	0.259218	-3.024762	2.374265
H	-3.852687	1.680297	0.745041
H	-3.331003	-2.120781	-1.180331

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C16	1.730239
Cl2	C21	1.728267
O3	C8	1.408070
O3	H33	0.963040
N4	C12	1.418482
N4	C15	1.342741
N4	N5	1.341079
N5	C18	1.305870
N6	C18	1.349907
N6	C15	1.309066
C7	C8	1.553442
C7	C10	1.533415
C7	C11	1.528268
C7	C9	1.527886
C8	C12	1.507755
C8	H22	1.099428
C9	H24	1.092950
C9	H23	1.091856
C9	H25	1.090930
C10	H27	1.093149
C10	H28	1.093098
C10	H26	1.091645
C11	H30	1.092704
C11	H31	1.091333
C11	H29	1.090099
C12	C13	1.331183
C13	C14	1.467329
C13	H32	1.084204
C14	C17	1.393766
C14	C16	1.393422
C15	H34	1.076928
C16	C19	1.385089
C17	C20	1.383383
C17	H35	1.081961
C18	H36	1.079297
C19	C21	1.384420
C19	H37	1.081233
C20	C21	1.385937
C20	H38	1.081277

Solvation input


CPCM Dielectric	-0.02343862Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1741.79866248	Eh
Nuclear Repulsion	1982.34187134	Eh
Electronic Energy	-3724.14053382	Eh
One Electron Energy	-6327.52119818	Eh
Two Electron Energy	2603.38066436	Eh
Potential Energy	-3478.68784623	Eh
Kinetic Energy	1736.88918375	Eh
Virial Ratio	2.00282659
Dispersion correction	-0.022705899	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	44.36612	-42.94316	1.42296
y	2.92763	-1.70154	1.22609
z	0.00102	-1.23021	-1.22919
μ [Debye]			5.70578

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1741.79866248	Eh
Final Single Point Energy	-1741.82136838
CPCM Dielectric	-0.02343862	Eh
Nuclear Repulsion	1982.34187134	Eh
Dispersion correction	-0.022705899	Eh

Report data

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